(3aR)-(+)-Sclareolide - ≥97% , CAS No.564-20-5

CAS: 564-20-5 Cat. No.: A102800 Fórmula: C₁₆H₂₆O₂ Peso molecular: 250.38 Número EC: 209-269-0

GRADE & PURITY ≥97%

Synonyms

(3aR)-(+)-Sclareolide, 97% | Norambreinolide, (+)- | SCLAREOLIDE [FHFI] | HMS2860M07 | HY-N0129 | Sclareolide | UNII-37W4O0O6E6 | IMKJGXCIJJXALX-SHUKQUCYSA-N | CCG-208493 | CLARY SAGE LACTONE | cid_929262 | Sclareolide (Norambreinolide) | DTXSID8047686 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(3aR)-(+)-Sclareolide, 97% | Norambreinolide, (+)- | SCLAREOLIDE [FHFI] | HMS2860M07 | HY-N0129 | Sclareolide | UNII-37W4O0O6E6 | IMKJGXCIJJXALX-SHUKQUCYSA-N | CCG-208493 | CLARY SAGE LACTONE | cid_929262 | Sclareolide (Norambreinolide) | DTXSID8047686 |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488191677
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191677
• Sonrisas canónicas: CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C
• IUPAC Name: (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
• InChIKey: IMKJGXCIJJXALX-SHUKQUCYSA-N
• INCHI: 1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1
• Isómeros SMILES: C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C
• WGK Alemania: 2
• Peso molecular: 250.38
• Reaxy-Rn: 84443
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=84443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Naphthofuran - Gamma butyrolactone - Tetrahydrofuran - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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HUVEC (11049 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Plasmodium falciparum (966862 Activities)

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RAW264.7 (28094 Activities)

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BV-2 (3710 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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Mecanismos de acción

Propiedades químicas y físicas

• Rotación específica [α]: 45° (C=2,CHCl3)
• Punto de fusión (°C): 124-126°C
• Peso molecular: 250.380 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 250.193 Da
• Monoisotopic Mass: 250.193 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 387.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Mengxue Diao, Chi Li, Jianxiu Li, Jian Lu, Nengzhong Xie.  (2022)  Probing the Biotransformation Process of Sclareol by Resting Cells of Hyphozyma roseonigra.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:35993186] [10.1021/acs.jafc.2c04651]